Exploiting the quantum mechanically derived force field for functional materials simulations

Abstract

Abstract The computational design of functional materials relies heavily on large-scale atomistic simulations. Such simulations are often problematic for conventional classical force fields, which require tedious and time-consuming parameterization of interaction parameters. The problem can be solved using a quantum mechanically derived force field (QMDFF)—a system-specific force field derived directly from the first-principles calculations. We present a computational approach for atomistic simulations of complex molecular systems, which include the treatment of chemical reactions with the empirical valence bond approach. The accuracy of the QMDFF is verified by comparison with the experimental properties of liquid solvents. We illustrate the capabilities of our methodology to simulate functional materials in several case studies: chemical degradation of material in organic light-emitting diode (OLED), polymer chain packing, material morphology of organometallic photoresists. The presented methodology is fast, accurate, and highly automated, which allows its application in diverse areas of materials science.